Structural Properties, Natural Bond Orbital, Theory Functional Calculations (DFT), and Energies for the C_(13)H_(10)N4O2S Compounds

摘要

Two new compounds formed from with C_(13)H_(10)N4O2S In this paper, the optimized geometries and frequencies of the stationary point and the rriinirnum-energy paths are calculated by using the DFT (B3LYP) methods with 6-311 basis sets. The geometries and normal modes of vibrations obtained from B3LYP/6-311 calculations are in good agreement with the experimentally observed data. B3LYP/6-311 calculation results indicated that some selected bond length and bond angles values for the C_(13)H_(10)N4O2S. The group point of compound is Cs respectively.